4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine

C66H132N6O6 — CID 21118155

About 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine

4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 21118155) has the molecular formula C66H132N6O6 and a molecular weight of 1105.82 g/mol. Its IUPAC name is 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 21118155
• Molecular Formula: C66H132N6O6
• Molecular Weight: 1105.82 g/mol
• Exact Mass: 1105.02
• IUPAC Name: 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCCCCCCCCCOCN(COC)c1nc(N(COC)COC)nc(N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)n1
• InChI: InChI=1S/C66H132N6O6/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-76-61-71(60-75-6)65-67-64(70(58-73-4)59-74-5)68-66(69-65)72(62-77-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)63-78-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h7-63H2,1-6H3
• InChIKey: TUPPVJRQLQHRHV-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 103.77 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 66
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.82
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 21118155) is 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCCCCCCCOCN(COC)c1nc(N(COC)COC)nc(N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)n1.

What is the InChIKey of 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is TUPPVJRQLQHRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H132N6O6/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-76-61-71(60-75-6)65-67-64(70(58-73-4)59-74-5)68-66(69-65)72(62-77-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)63-78-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h7-63H2,1-6H3.

What are the key properties of 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1105.82 g/mol, XLogP of 19.81, 66 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 21118155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).